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<p>The development of organic materials with strong nonlinear optical (NLO) response is essential for advanced optoelectronic applications. In this study, a series of BN-based chromophores (BN-1 to BN-9) is designed by integrating triphenylamine (TPA) and triphenylborane (TPB) units through aliphatic and heterocyclic linkers, and their NLO properties are systematically investigated using density functional theory (DFT). Among the studied NLO systems, BN-9 exhibits the most pronounced third-order NLO Polarizability, with a &lt; γ &gt; value of 810 × 10<sup>− 36</sup> esu, exceeding ~ 109.5 times that of <i>para</i>-nitroaniline. This robust NLO response of BN-9 is attributed to enhanced intramolecular charge transfer (ICT) and reduced crucial orbital energy gap. The influence of Polarizable Continuum Model (PCM) and Conductor-like Screening Model (COSMO) solvation models on α<sub>aniso</sub> and &lt; γ &gt; for three selected systems (BN-1, BN-6, and BN-9) is also evaluated. Both models show a steady increase in &lt; γ &gt; as compared to the gas phase, and a more intense increase in polar solvents because of dielectric stabilization of charge-transfer states. Even though COSMO provides a marginally higher result in comparison with PCM, the trends of both solvation models indicate the solvent-dependent NLO response of the designated systems. The frequency-dependent NLO response of BN-9 is found to be 1161.1 × 10<sup>− 36</sup> esu at 1907&#xa0;nm under EFISHG process, emphasizing the utility of the designated systems under a wide range of laser wavelengths. Additionally, TD-DFT analysis shows the lowest transition energy of 2.915&#xa0;eV for BN-9, supporting the robust NLO response. The integration of aliphatic and heterocyclic cores with engineered TPA-TPB scaffolds demonstrates a versatile molecular framework, paving the way for advanced functional materials in NLO applications.</p>

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Quantum chemical exploration of central core modification and its influence on NLO properties, solvent effects and charge transfer dynamics

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Muhammad Ali,
  • Sana Fatima,
  • Muhammad Aslam,
  • Mehwish Haq Nawaz,
  • Azhar Iqbal,
  • Abdul Razzaq

摘要

The development of organic materials with strong nonlinear optical (NLO) response is essential for advanced optoelectronic applications. In this study, a series of BN-based chromophores (BN-1 to BN-9) is designed by integrating triphenylamine (TPA) and triphenylborane (TPB) units through aliphatic and heterocyclic linkers, and their NLO properties are systematically investigated using density functional theory (DFT). Among the studied NLO systems, BN-9 exhibits the most pronounced third-order NLO Polarizability, with a < γ > value of 810 × 10− 36 esu, exceeding ~ 109.5 times that of para-nitroaniline. This robust NLO response of BN-9 is attributed to enhanced intramolecular charge transfer (ICT) and reduced crucial orbital energy gap. The influence of Polarizable Continuum Model (PCM) and Conductor-like Screening Model (COSMO) solvation models on αaniso and < γ > for three selected systems (BN-1, BN-6, and BN-9) is also evaluated. Both models show a steady increase in < γ > as compared to the gas phase, and a more intense increase in polar solvents because of dielectric stabilization of charge-transfer states. Even though COSMO provides a marginally higher result in comparison with PCM, the trends of both solvation models indicate the solvent-dependent NLO response of the designated systems. The frequency-dependent NLO response of BN-9 is found to be 1161.1 × 10− 36 esu at 1907 nm under EFISHG process, emphasizing the utility of the designated systems under a wide range of laser wavelengths. Additionally, TD-DFT analysis shows the lowest transition energy of 2.915 eV for BN-9, supporting the robust NLO response. The integration of aliphatic and heterocyclic cores with engineered TPA-TPB scaffolds demonstrates a versatile molecular framework, paving the way for advanced functional materials in NLO applications.